Shortest paths in piecewise continuous time-dependent networks

We consider a shortest path problem, where the travel times on the arcs may vary with time and waiting at any node is allowed. Simple adaptations of the Dijkstra algorithm may fail to solve the problem, when discontinuities exist. We propose a new Dijkstra-like algorithm that overcomes these difficulties.     

Doping in silicon nanocrystals: An ab initio study of the structural, electronic and optical properties

There are experimental evidences that doping control at the nanoscale can significantly modify the optical properties with respect to the pure systems. This is the case of silicon nanocrystals (Si-nc), for which it has been shown that the photoluminescence (PL) peak can be tuned also below the bulk Si band gap by properly controlling the impurities, for example by boron (B) and phosphorus (P) codoping. In this work, we report on an ab initio study of impurity states in Si-nc. We consider B and P substitutional impurities for Si-nc with a diameter up to 2.2 nm. Formation energies (FEs), electronic, optical and structural properties have been determined as a function of the cluster dimension. For both B-doped and P-doped Si-nc the FE increases on decreasing the dimension, showing that the substitutional doping gets progressively more difficult for the smaller nanocrystals. Moreover, subsurface impurity positions result to be the most stable ones. The codoping reduces the FE strongly favoring this process with respect to the simple n-doping or p-doping. Such an effect can be attributed to charge compensation between the donor and the acceptor atoms. Moreover, smaller structural deformations, with respect to n-doped and p-doped cases, localized only around the impurity sites are observed. The band gap and the optical threshold are largely reduced with respect to the undoped Si-nc showing the possibility of an impurity-based engineering of the Si-nc PL properties.     

Metaheuristics for vehicle routing problems with three-dimensional loading constraints

This paper addresses an important combination of three-dimensional loading and vehicle routing, known as the Three-Dimensional Loading Capacitated Vehicle Routing Problem. The problem calls for the combined optimization of the loading of freight into vehicles and the routing of vehicles along a road network, with the aim of serving customers with minimum traveling cost. Despite its clear practical relevance in freight distribution, the literature on this problem is very limited. This is because of its high combinatorial complexity.     

Electronic and optical properties of Si and Ge nanocrystals: An ab initio study

First-principles calculations within density functional theory and many-body perturbation theory have been carried out in order to investigate the structural, electronic and optical properties of undoped and doped silicon nanostructures. We consider Si nanoclusters co-doped with B and P. We find that the electronic band gap is reduced with respect to that of the undoped crystals, suggesting the possibility of impurity based engineering of electronic and optical properties of Si nanocrystals. Finally, motivated by recent suggestions concerning the chance of exploiting Ge dots for photovoltaic nanodevices, we present calculations of the electronic and optical properties of a Ge₃₅H₃₆ nanocrystal, and compare the results with those for the corresponding Si₃₅H₃₆ nanocrystals and the co-doped Si₃₃BPH₃₆.     

Routing problems with loading constraints

We consider difficult combinatorial optimization problems arising in transportation logistics when one is interested in optimizing both the routing of vehicles and the loading of goods into them. The separate problems (routing and loading) are already NP\mathcal{NP}-hard, and very difficult to solve in practice. A fortiori their combination is extremely challenging and stimulating. Although the specific literature is still quite limited, a first attempt to a systematic view of this field can be useful both to academic researchers and to practitioners. We review vehicle routing problems with two- and three-dimensional loading constraints. Other combinations of routing and special loading constraints arising from industrial applications are also considered.     

Rücktitelbild: C?H Activation Generates Period‐Shortening Molecules That Target Cryptochrome in the Mammalian Circadian Clock (Angew. Chem. 24/2015)

The synthesis and functional analysis of KL001 derivatives, which are modulators of the mammalian circadian clock, are described. By using cutting‐edge C H activation chemistry, a focused library of KL001 derivatives was rapidly constructed, which enabled the identification of the critical sites on KL001 derivatives that induce a rhythm‐changing activity along with the components that trigger opposite modes of action. The first period‐shortening molecules that target the cryptochrome (CRY) were thus discovered. Detailed studies on the effects of these compounds on CRY stability implicate the existence of an as yet undiscovered regulatory mechanism.